2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole

C19H15N5OS2 — CID 1111993

IUPAC2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCc3nc4c5c6c(sc5ncn4n3)CCCC6)nc2c1
InChIInChI=1S/C19H15N5OS2/c1-4-8-14-11(5-1)16-17-22-15(23-24(17)10-20-18(16)27-14)9-26-19-21-12-6-2-3-7-13(12)25-19/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyHVRFWLZCCRFAFS-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.65
Rot. Bonds3

About 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole

2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 1111993) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID1111993
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC Name2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCc3nc4c5c6c(sc5ncn4n3)CCCC6)nc2c1
InChIInChI=1S/C19H15N5OS2/c1-4-8-14-11(5-1)16-17-22-15(23-24(17)10-20-18(16)27-14)9-26-19-21-12-6-2-3-7-13(12)25-19/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeyHVRFWLZCCRFAFS-UHFFFAOYSA-N
XLogP4.65
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole (CID 1111993) is 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole is c1ccc2oc(SCc3nc4c5c6c(sc5ncn4n3)CCCC6)nc2c1.
What is the InChIKey of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is HVRFWLZCCRFAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-4-8-14-11(5-1)16-17-22-15(23-24(17)10-20-18(16)27-14)9-26-19-21-12-6-2-3-7-13(12)25-19/h2-3,6-7,10H,1,4-5,8-9H2.
What are the key properties of 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole?
2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole has a molecular weight of 393.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 1111993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).